sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2012-05-07
| Name: | Probable serine/threonine-protein kinase roco4 |
|---|---|
| ID: | ROCO4_DICDI |
| AC: | Q6XHB2 |
| Organism: | Dictyostelium discoideum |
| Reign: | Eukaryota |
| TaxID: | 44689 |
| EC Number: | 2.7.11.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 51.558 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.940 | 367.875 |
| % Hydrophobic | % Polar |
|---|---|
| 63.30 | 36.70 |
| According to VolSite | |
| HET Code: | H52 |
|---|---|
| Formula: | C16H22N3O2S |
| Molecular weight: | 320.430 g/mol |
| DrugBank ID: | DB07876 |
| Buried Surface Area: | 41.35 % |
| Polar Surface area: | 75.25 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -6.62514 | 18.8677 | -18.787 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C4 | CB | ALA- 1053 | 4.06 | 0 | Hydrophobic |
| CM | CG | MET- 1105 | 4.34 | 0 | Hydrophobic |
| N2 | N | VAL- 1108 | 2.95 | 173.18 | H-Bond (Protein Donor) |
| C27 | CZ | PHE- 1161 | 4.06 | 0 | Hydrophobic |
| CM | CE2 | PHE- 1161 | 3.82 | 0 | Hydrophobic |
